GENERAL INFO

Title: 000179786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -847.423261333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4005 1.5346 -0.7982 1.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1088 -107.4904 -116.7226 4.0679 0.3479 2.5010

JOB |

Energies

Energy Value Units
SCF Done: -847.423287175 Eh
Zero-point correction 0.342157 Eh
Thermal correction to Energy 0.362710 Eh
Thermal correction to Enthalpy 0.363654 Eh
Thermal correction to Gibbs Free Energy 0.293066 Eh
Sum of electronic and zero-point Energies -847.081130 Eh
Sum of electronic and thermal Energies -847.060577 Eh
Sum of electronic and thermal Enthalpies -847.059633 Eh
Sum of electronic and thermal Free Energies -847.130221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3841 -1.4898 -0.8862 1.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7936 -107.2361 -116.9515 3.4810 0.7396 -1.6012

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